5-fluoro-4-N-[[(3S)-1-(2-methoxyethyl)piperidin-3-yl]methyl]-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine

C22H30FN9O2 — CID 122180033

IUPAC5-fluoro-4-N-[[(3S)-1-(2-methoxyethyl)piperidin-3-yl]methyl]-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCOCCN1CCC[C@@H](CNc2nc(Nc3cc(OC)cc(-n4nnnc4C)c3)ncc2F)C1
InChIInChI=1S/C22H30FN9O2/c1-15-28-29-30-32(15)18-9-17(10-19(11-18)34-3)26-22-25-13-20(23)21(27-22)24-12-16-5-4-6-31(14-16)7-8-33-2/h9-11,13,16H,4-8,12,14H2,1-3H3,(H2,24,25,26,27)/t16-/m0/s1
InChIKeyYOVMQMKZJOUUPB-INIZCTEOSA-N
MW471.54 g/mol
LogP2.42
Rot. Bonds10

About 5-fluoro-4-N-[[(3S)-1-(2-methoxyethyl)piperidin-3-yl]methyl]-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine

5-fluoro-4-N-[[(3S)-1-(2-methoxyethyl)piperidin-3-yl]methyl]-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 122180033) has the molecular formula C22H30FN9O2 and a molecular weight of 471.54 g/mol. Its IUPAC name is 5-fluoro-4-N-[[(3S)-1-(2-methoxyethyl)piperidin-3-yl]methyl]-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-4-N-[[(3S)-1-(2-methoxyethyl)piperidin-3-yl]methyl]-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID122180033
Molecular FormulaC22H30FN9O2
Molecular Weight471.54 g/mol
Exact Mass471.25
IUPAC Name5-fluoro-4-N-[[(3S)-1-(2-methoxyethyl)piperidin-3-yl]methyl]-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCOCCN1CCC[C@@H](CNc2nc(Nc3cc(OC)cc(-n4nnnc4C)c3)ncc2F)C1
InChIInChI=1S/C22H30FN9O2/c1-15-28-29-30-32(15)18-9-17(10-19(11-18)34-3)26-22-25-13-20(23)21(27-22)24-12-16-5-4-6-31(14-16)7-8-33-2/h9-11,13,16H,4-8,12,14H2,1-3H3,(H2,24,25,26,27)/t16-/m0/s1
InChIKeyYOVMQMKZJOUUPB-INIZCTEOSA-N
XLogP2.42
TPSA115.14 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.54
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

N-(3-methoxyphenyl)-1-methyl-6-morpholino-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 16456450
5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-4-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-2,4-diamine
CID 122180029
5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrimidine-2,4-diamine
CID 122180031
4-N-[[(3S)-1-ethylpiperidin-3-yl]methyl]-5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine
CID 122180032
N-[3-[2-(diethylamino)ethoxy]phenyl]-4-pyridin-4-ylpyrimidin-2-amine
CID 14347174
4-(3-Methoxyanilino)-2-(3-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 22732443
N2-(3,5-dimorpholinophenyl)-N4-(3-methoxyphenyl)-N4-methylpyrimidine-2,4-diamine
CID 25014760
6-(2,6-dimethylmorpholin-4-yl)-N-(3-methoxyphenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 43845722
N-(3-methoxyphenyl)-1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 44181709
3-N-(2-methoxy-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
CID 56595689
6-[5-Amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile
CID 56658543
5-fluoro-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68665038

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-N-[[(3S)-1-(2-methoxyethyl)piperidin-3-yl]methyl]-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-4-N-[[(3S)-1-(2-methoxyethyl)piperidin-3-yl]methyl]-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine (CID 122180033) is 5-fluoro-4-N-[[(3S)-1-(2-methoxyethyl)piperidin-3-yl]methyl]-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-4-N-[[(3S)-1-(2-methoxyethyl)piperidin-3-yl]methyl]-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-4-N-[[(3S)-1-(2-methoxyethyl)piperidin-3-yl]methyl]-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine is COCCN1CCC[C@@H](CNc2nc(Nc3cc(OC)cc(-n4nnnc4C)c3)ncc2F)C1.
What is the InChIKey of 5-fluoro-4-N-[[(3S)-1-(2-methoxyethyl)piperidin-3-yl]methyl]-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is YOVMQMKZJOUUPB-INIZCTEOSA-N. The full InChI is InChI=1S/C22H30FN9O2/c1-15-28-29-30-32(15)18-9-17(10-19(11-18)34-3)26-22-25-13-20(23)21(27-22)24-12-16-5-4-6-31(14-16)7-8-33-2/h9-11,13,16H,4-8,12,14H2,1-3H3,(H2,24,25,26,27)/t16-/m0/s1.
What are the key properties of 5-fluoro-4-N-[[(3S)-1-(2-methoxyethyl)piperidin-3-yl]methyl]-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine?
5-fluoro-4-N-[[(3S)-1-(2-methoxyethyl)piperidin-3-yl]methyl]-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 471.54 g/mol, XLogP of 2.42, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-N-[[(3S)-1-(2-methoxyethyl)piperidin-3-yl]methyl]-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 122180033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).